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Perry JM Moad AJ Begue NJ Wampler RD Simpson GJ 《The journal of physical chemistry. B》2005,109(42):20009-20026
A perturbation theory approach was developed for predicting the vibrational and electronic second-order nonlinear optical (NLO) polarizabilities of materials and macromolecules comprised of many coupled chromophores, with an emphasis on common protein secondary structural motifs. The polarization-dependent NLO properties of electronic and vibrational transitions in assemblies of amide chromophores comprising the polypeptide backbones of proteins were found to be accurately recovered in quantum chemical calculations by treating the coupling between adjacent oscillators perturbatively. A novel diagrammatic approach was developed to provide an intuitive visual means of interpreting the results of the perturbation theory calculations. Using this approach, the chiral and achiral polarization-dependent electronic SHG, isotropic SFG, and vibrational SFG nonlinear optical activities of protein structures were predicted and interpreted within the context of simple orientational models. 相似文献
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Naringenin is a natural widespread flavanone occurring in different foodstuffs that presents several important biological activities. Although its properties are well documented, its mechanisms of action are still controversial. The present article reports a conformational analysis of naringenin, using the semiempirical AM1 and ab initio methods, at the Hartree–Fock level of theory. The 3-21G, 3-21G*, 6-31G, and 6-31G** basis sets were used. The electron correlation effects were included through the Møller–Plesset second-order perturbation theory. The solvation of naringenin has been investigated through the standard SCRF, the supermolecule (SM), and the combined SM/SCRF models. The results have shown that there are two degenerate forms of naringenin, differing mainly by the orientation of a hydroxyl group (C4—OH). The energy barrier for the interconversion between them is ca. 6 kcal.mol–1, suggesting some conjugation between the -system of the aromatic B ring and the hydroxyl group (C4—OH). 相似文献
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Luminescence of 1,3-dimethylxanthine in solution is impaired owing to collisional deactivation by solvent molecules and matrix interferences. Energy absorbed by 1,3-dimethylxanthine has been transferred to trivalent europium which emits narrow-band radiation in a region distant from background interferences. The enhanced luminescence of trivalent europium was utilized for the determination of 1,3-dimethylxanthine in buffered aqueous solution. An analytically useful range from 1.1 × 10?5?5.0 × 10?4 M and a detection limit of 1.1 × 10?5 M were obtained. The methodology for the analytical procedure was determined. 相似文献
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The first test of the information-theoretic approach to branching ratios has been made for the reaction: F + HD å HF2 (V′, R′) + D å DF3(V′, R′) + H.The vibrational (V′) and rotational (R′) product energy-distributions for both branches of this reaction have been obtained by the infrared chemiluminescence technique, and have been used in the calculation of an information-theoretic branching ratio, ΓHF/DF = 1.41 ± 0.18. This is in excellent agreement with the experimentally measured branching ratio of 1.45. However, results from classical trajectory calculations raise a question as to the significance of this agreement. Classical trajectory calculations (on various energy-surfaces) predict an increase in Γ with reagent J. The information-theoretic analysis applied to the product energy-distributions from these trajectory calculations leads to a qualitatively different result. As a possible alternative to the information-theoretic view, simple kinematic features are noted which could account for Γ > 1, as well as for the significant differences in product energy-distribution. On this alternative view, the two features are not indisolubly linked — the extent to which they appear in conjunction will depend on the nature of the energy surface. 相似文献
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Polarized Raman and infrared spectra of the one dimensional (1-D) superionic conductor (K2xMgxTi(8?x)O16; x = 0.77) have been measured over the phonon frequency region 10–1000 cm?1 as a function of temperature and pressure. The majority of the IR and Raman active modes predicted by group theory for the (Ti, Mg)O6 framework were observed. The frequencies and their IR and Raman scattering cross-sections for the incommensurate lattice of K+ ions were calculated using a one dimensional linear chain model. This model assumes Coulomb interaction between nearest neighbors that are located in a sinusoidal potential due to the framework lattice. Several broad Raman bands were attributed to amplitudon type modes from the one dimensional incommensurate K+ ion sublattice. The IR active phason modes could not be identified unambiguously due to the underlying TiO framework vibrations which are known to possess large anharmonicity and oscillator strenghts. 相似文献
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The problem of determining the motion of a rotating inextensible string of length l, free at one end and fixed at the other can, under certain assumptions, be treated by solving a non-linear boundary value problem. p]In this paper, two Picard-type iterative schemes are constructed and the sequences generated are proved to converge to a positive solution of that non-linear boundary value problem. Additionally, one sequence converges to the solution from above, the other from below. Moreover, the iterative scheme can be used to solve the inverse problem of determining the angular velocity of the rotating string, given two observations (at one point in time) of position of the string. 相似文献